Geometry & MOs

Info

ID:

445473

PubChem CID:

135267254

Reduced:

O3F5N7H32C36 (1)

Stoich.:

A3B5C7D32E36 (1)

Weight, g/mol:

831.18292

ΔHf, kcal/mol:

-174.25

Dipole, Da:

6.86

IP(EA), eV:

 -8.49(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3-fluorophenyl)ethyl]-2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=CC=CC3=C2N(N=C3N)C)C(CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C(C(=N5)C(F)(F)F)OCC7C6C7)O

DOS

IR

Vibrations